CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101628_p7 (1738)

Formula C₂₁H₂₂NO₃

MW 336.41

InChIKey MXFKKVDCRWZPJE-WFJDUNLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 3.4255

PSA 47.79

MR 103.076

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.71378

PM7_Total_Energy_ev -3941.14647

PM7_Electronic_Energy_ev -30351.27018

PM7_Dipole_Debye 25.08456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.547

PM7_LUMO_Energy_ev -4.159

PM7_COSMO_Area_square_ang 365.48

PM7_COSMO_Volue_cubic_ang 410.97

PM7_Electron_Affinity_ev 4.159

PM7_Ionization_Energy_ev 11.547

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -7.853

PM7_Electronigativity_ev 7.853

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 8.34726705468327

OPENEYE_Name diethyl-[(4-methyl-2-oxo-benzofuro[3,2-g]chromen-8-yl)methyl]ammonium

SMILES c1cc(cc2c1c3cc4c(cc3o2)oc(=O)cc4C)C[NH+](CC)CC

Canonical_SMILES CC[NH+](Cc1ccc2c(c1)oc1c2cc2c(c1)oc(=O)cc2C)CC

InChI 1/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3/p+1/fC21H22NO3/h22H/q+1

InChI_3D 1S/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,16,20,21,2,1,13,4,3,5,19,14,9,6,8,7,10,12,11,15,22,23,24,25/E:(1,2)(4,5)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s6;s3;s2d4;s4d6;d5s7;s5d8;;s8d13;s13;s14;;;s9;s17;s18;s19s20s21;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:6.0818,-1.5041,0;6.9528,-1.0022,0;2.6102,-1.5042,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;6.9498,.007,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.0042,-1.0111,0;.8754,-1.5086,0;;.879,-2.5086,0;9.0403,2.3797,0;6.306,3.103,0;7.8142,.5098,0;8.1759,1.8769,0;6.8087,2.2386,0;7.3115,1.3742,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;6.0814,-2.0041,0;7.3861,-1.2517,0;2.6108,-2.0042,0;6.0796,1.0048,0;2.6118,1.0047,0;-.4277,-1.263,0;.379,-2.5104,0;1.379,-2.5068,0;.8808,-3.0086,0;9.2917,1.9475,0;8.789,2.8119,0;9.4726,2.6311,0;5.8738,2.8517,0;6.7382,3.3544,0;6.0546,3.5353,0;8.0656,.0775,0;8.2464,.7611,0;8.4273,1.4447,0;7.9245,2.3092,0;7.2409,2.49,0;6.3765,1.9872,0;6.8793,1.1228,0;

Duplicates CHEMBL101628_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p7.sdf

Formula	C₂₁H₂₂NO₃
MW	336.41
InChIKey	MXFKKVDCRWZPJE-WFJDUNLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	3.4255
PSA	47.79
MR	103.076
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.71378
PM7_Total_Energy_ev	-3941.14647
PM7_Electronic_Energy_ev	-30351.27018
PM7_Dipole_Debye	25.08456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.547
PM7_LUMO_Energy_ev	-4.159
PM7_COSMO_Area_square_ang	365.48
PM7_COSMO_Volue_cubic_ang	410.97
PM7_Electron_Affinity_ev	4.159
PM7_Ionization_Energy_ev	11.547
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-7.853
PM7_Electronigativity_ev	7.853
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	8.34726705468327
OPENEYE_Name	diethyl-[(4-methyl-2-oxo-benzofuro[3,2-g]chromen-8-yl)methyl]ammonium
SMILES	c1cc(cc2c1c3cc4c(cc3o2)oc(=O)cc4C)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](Cc1ccc2c(c1)oc1c2cc2c(c1)oc(=O)cc2C)CC
InChI	1/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3/p+1/fC21H22NO3/h22H/q+1
InChI_3D	1S/C21H21NO3/c1-4-22(5-2)12-14-6-7-15-17-10-16-13(3)8-21(23)25-19(16)11-20(17)24-18(15)9-14/h6-11H,4-5,12H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,16,20,21,2,1,13,4,3,5,19,14,9,6,8,7,10,12,11,15,22,23,24,25/E:(1,2)(4,5)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s6;s3;s2d4;s4d6;d5s7;s5d8;;s8d13;s13;s14;;;s9;s17;s18;s19s20s21;d15;s10s11;s12s15;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:6.0818,-1.5041,0;6.9528,-1.0022,0;2.6102,-1.5042,0;6.0808,.5048,0;2.6115,.5047,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;6.9498,.007,0;5.2154,.0036,0;3.4792,.0014,0;1.7424,.0018,0;.0042,-1.0111,0;.8754,-1.5086,0;;.879,-2.5086,0;9.0403,2.3797,0;6.306,3.103,0;7.8142,.5098,0;8.1759,1.8769,0;6.8087,2.2386,0;7.3115,1.3742,0;-.8671,.498,0;4.3407,.5126,0;.8719,.5038,0;6.0814,-2.0041,0;7.3861,-1.2517,0;2.6108,-2.0042,0;6.0796,1.0048,0;2.6118,1.0047,0;-.4277,-1.263,0;.379,-2.5104,0;1.379,-2.5068,0;.8808,-3.0086,0;9.2917,1.9475,0;8.789,2.8119,0;9.4726,2.6311,0;5.8738,2.8517,0;6.7382,3.3544,0;6.0546,3.5353,0;8.0656,.0775,0;8.2464,.7611,0;8.4273,1.4447,0;7.9245,2.3092,0;7.2409,2.49,0;6.3765,1.9872,0;6.8793,1.1228,0;
Duplicates	CHEMBL101628_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101628_p7.sdf